Summary

IMPPAT Phytochemical identifier: IMPHY007706

Phytochemical name: 7-Methyl-3-methylideneoctan-1-ol

Synonymous chemical names:
bupleurol

External chemical identifiers:
CID:22764431, ZINC:ZINC000014592278, SureChEMBL:SCHEMBL11636868

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Chemical structure information

SMILES:
OCCC(=C)CCCC(C)C

InChI:
InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h9,11H,3-8H2,1-2H3

InChIKey:
XVHWVIJKRDQEME-UHFFFAOYSA-N

DeepSMILES:
OCCC=C)CCCCC)C

Functional groups:
C=C(C)C, CO

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty alcohols

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty acyls

NP Classifier Class: Fatty alcohols

NP-Likeness score: 1.673

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Chemical structure download